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cond-mat.mtrl-sci2026
High-Throughput Computational Exploration of MOFs for Short-Chain PFAS Removal
Mengru Zhang, Satyanarayana Bonakala, Taku Watanabe +2
Short-chain per- and polyfluoroalkyl substances (PFASs) are increasingly replacing regulated long-chain PFASs, yet they remain challenging to remove from water due to their high pe…
cond-mat.mtrl-sci2025
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
Satyanarayana Bonakala, Mohammad Wahiduzzaman, Taku Watanabe +2
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force F…